1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pentane-1,4-dione

• ChemBase编号: 350620
• 分子式: C18H24FNO3
• 平均质量: 321.3864632
• 单一同位素质量: 321.17402185
• SMILES: N1(C(=O)CCC(=O)C)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCC(=O)C)Cc1ccccc1F
• InChI: InChI=1S/C18H24FNO3/c1-14(22)7-8-17(23)20-10-4-9-18(12-20,13-21)11-15-5-2-3-6-16(15)19/h2-3,5-6,21H,4,7-13H2,1H3
• InChIKey: BYVJFCAFGOEKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pentane-1,4-dione
• IUPAC传统名: 1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pentane-1,4-dione
• 别名: 5-[3-(2-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]-5-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 15.059376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6051949
• LogD (pH = 7.4): 1.6051953
• Log P: 1.6051953
• 摩尔折射率: 86.4025 cm^3
• 极化性: 33.282597 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.75
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6